1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

C30H48N8O — CID 42629689

IUPAC1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C30H48N8O/c1-23(2)19-29(39)38-17-15-37(16-18-38)28-20-27(31)35-30(36-28)34-22-25-11-9-24(10-12-25)21-32-13-6-14-33-26-7-4-3-5-8-26/h9-12,20,23,26,32-33H,3-8,13-19,21-22H2,1-2H3,(H3,31,34,35,36)
InChIKeySDTNDAFHKHUANK-UHFFFAOYSA-N
MW536.77 g/mol
LogP3.77
Rot. Bonds13

About 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 42629689) has the molecular formula C30H48N8O and a molecular weight of 536.77 g/mol. Its IUPAC name is 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID42629689
Molecular FormulaC30H48N8O
Molecular Weight536.77 g/mol
Exact Mass536.40
IUPAC Name1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1
InChIInChI=1S/C30H48N8O/c1-23(2)19-29(39)38-17-15-37(16-18-38)28-20-27(31)35-30(36-28)34-22-25-11-9-24(10-12-25)21-32-13-6-14-33-26-7-4-3-5-8-26/h9-12,20,23,26,32-33H,3-8,13-19,21-22H2,1-2H3,(H3,31,34,35,36)
InChIKeySDTNDAFHKHUANK-UHFFFAOYSA-N
XLogP3.77
TPSA111.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.77
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 42629689) is 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is SDTNDAFHKHUANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8O/c1-23(2)19-29(39)38-17-15-37(16-18-38)28-20-27(31)35-30(36-28)34-22-25-11-9-24(10-12-25)21-32-13-6-14-33-26-7-4-3-5-8-26/h9-12,20,23,26,32-33H,3-8,13-19,21-22H2,1-2H3,(H3,31,34,35,36).
What are the key properties of 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 536.77 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 42629689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).